4-[[1-(bromomethyl)cyclohexyl]methoxy]-1-ethylpyrazole

C13H21BrN2O — CID 116800892

IUPAC4-[[1-(bromomethyl)cyclohexyl]methoxy]-1-ethylpyrazole
SMILESCCn1cc(OCC2(CBr)CCCCC2)cn1
InChIInChI=1S/C13H21BrN2O/c1-2-16-9-12(8-15-16)17-11-13(10-14)6-4-3-5-7-13/h8-9H,2-7,10-11H2,1H3
InChIKeyTYFRVPUGGNNUDM-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.63
Rot. Bonds5

About 4-[[1-(bromomethyl)cyclohexyl]methoxy]-1-ethylpyrazole

4-[[1-(bromomethyl)cyclohexyl]methoxy]-1-ethylpyrazole (PubChem CID 116800892) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cyclohexyl]methoxy]-1-ethylpyrazole.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cyclohexyl]methoxy]-1-ethylpyrazole
PubChem CID116800892
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name4-[[1-(bromomethyl)cyclohexyl]methoxy]-1-ethylpyrazole
SMILESCCn1cc(OCC2(CBr)CCCCC2)cn1
InChIInChI=1S/C13H21BrN2O/c1-2-16-9-12(8-15-16)17-11-13(10-14)6-4-3-5-7-13/h8-9H,2-7,10-11H2,1H3
InChIKeyTYFRVPUGGNNUDM-UHFFFAOYSA-N
XLogP3.63
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[1-[(1-propylpyrazol-4-yl)oxymethyl]cycloheptyl]methanethiol
CID 116805811
4-[(1-ethylpyrazol-4-yl)oxymethyl]piperidin-4-ol
CID 114608497
1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene
CID 65002392
1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane
CID 65010002
1-ethyl-4-[(1-ethylpyrazol-4-yl)methoxy]pyrazole
CID 116804612
1-[[1-(bromomethyl)cyclopentyl]methoxy]-3,5-dimethoxybenzene
CID 65001653
4-(3-bromo-2,2-dimethylpropoxy)-1-ethylpyrazole
CID 116800878
4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile
CID 65010301
1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-propoxypyrazole
CID 114273881
1-ethyl-4-(2-methylbutoxy)pyrazole
CID 116804469
4-[[1-(bromomethyl)cyclohexyl]methoxy]-1,2-dichlorobenzene
CID 65001796
1-[[1-(bromomethyl)cyclopentyl]methyl]-4-methylpyrazole
CID 65001484

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(bromomethyl)cyclohexyl]methoxy]-1-ethylpyrazole?
The IUPAC name of 4-[[1-(bromomethyl)cyclohexyl]methoxy]-1-ethylpyrazole (CID 116800892) is 4-[[1-(bromomethyl)cyclohexyl]methoxy]-1-ethylpyrazole.
What is the SMILES notation for 4-[[1-(bromomethyl)cyclohexyl]methoxy]-1-ethylpyrazole?
The canonical SMILES for 4-[[1-(bromomethyl)cyclohexyl]methoxy]-1-ethylpyrazole is CCn1cc(OCC2(CBr)CCCCC2)cn1.
What is the InChIKey of 4-[[1-(bromomethyl)cyclohexyl]methoxy]-1-ethylpyrazole?
The InChIKey is TYFRVPUGGNNUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-2-16-9-12(8-15-16)17-11-13(10-14)6-4-3-5-7-13/h8-9H,2-7,10-11H2,1H3.
What are the key properties of 4-[[1-(bromomethyl)cyclohexyl]methoxy]-1-ethylpyrazole?
4-[[1-(bromomethyl)cyclohexyl]methoxy]-1-ethylpyrazole has a molecular weight of 301.23 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cyclohexyl]methoxy]-1-ethylpyrazole is sourced from PubChem (CID 116800892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).